CONFLIST UQ2        UQ2BK UQ201 UQ2-1

NATOM    UQ2BK      5
NATOM    UQ201      35
NATOM    UQ2-1      35

IATOM    UQ2BK  C12 0
IATOM    UQ2BK  C13 1
IATOM    UQ2BK  C14 2
IATOM    UQ2BK  C15 3
IATOM    UQ2BK  C16 4
IATOM    UQ201  C1  0
IATOM    UQ201  C2  1
IATOM    UQ201  C3  2
IATOM    UQ201  C4  3
IATOM    UQ201  C5  4
IATOM    UQ201  C6  5
IATOM    UQ201  CM2 6
IATOM    UQ201  CM3 7
IATOM    UQ201  CM5 8
IATOM    UQ201  C7  9
IATOM    UQ201  C8  10
IATOM    UQ201  C9  11
IATOM    UQ201  C10 12
IATOM    UQ201  C11 13
IATOM    UQ201  O1  14
IATOM    UQ201  O2  15
IATOM    UQ201  O3  16
IATOM    UQ201  O4  17
IATOM    UQ201 1H2M 18
IATOM    UQ201 2H2M 19
IATOM    UQ201 3H2M 20
IATOM    UQ201 1H3M 21
IATOM    UQ201 2H3M 22
IATOM    UQ201 3H3M 23
IATOM    UQ201 1H5M 24
IATOM    UQ201 2H5M 25
IATOM    UQ201 3H5M 26
IATOM    UQ201 1H7  27
IATOM    UQ201 2H7  28
IATOM    UQ201  H8  29
IATOM    UQ201 1H10 30
IATOM    UQ201 2H10 31
IATOM    UQ201 3H10 32
IATOM    UQ201 1H11 33
IATOM    UQ201 2H11 34
IATOM    UQ2-1  C1  0
IATOM    UQ2-1  C2  1
IATOM    UQ2-1  C3  2
IATOM    UQ2-1  C4  3
IATOM    UQ2-1  C5  4
IATOM    UQ2-1  C6  5
IATOM    UQ2-1  CM2 6
IATOM    UQ2-1  CM3 7
IATOM    UQ2-1  CM5 8
IATOM    UQ2-1  C7  9
IATOM    UQ2-1  C8  10
IATOM    UQ2-1  C9  11
IATOM    UQ2-1  C10 12
IATOM    UQ2-1  C11 13
IATOM    UQ2-1  O1  14
IATOM    UQ2-1  O2  15
IATOM    UQ2-1  O3  16
IATOM    UQ2-1  O4  17
IATOM    UQ2-1 1H2M 18
IATOM    UQ2-1 2H2M 19
IATOM    UQ2-1 3H2M 20
IATOM    UQ2-1 1H3M 21
IATOM    UQ2-1 2H3M 22
IATOM    UQ2-1 3H3M 23
IATOM    UQ2-1 1H5M 24
IATOM    UQ2-1 2H5M 25
IATOM    UQ2-1 3H5M 26
IATOM    UQ2-1 1H7  27
IATOM    UQ2-1 2H7  28
IATOM    UQ2-1  H8  29
IATOM    UQ2-1 1H10 30
IATOM    UQ2-1 2H10 31
IATOM    UQ2-1 3H10 32
IATOM    UQ2-1 1H11 33
IATOM    UQ2-1 2H11 34


ATOMNAME UQ2BK    0  C12 
ATOMNAME UQ2BK    1  C13 
ATOMNAME UQ2BK    2  C14 
ATOMNAME UQ2BK    3  C15 
ATOMNAME UQ2BK    4  C16 
ATOMNAME UQ201    0  C1  
ATOMNAME UQ201    1  C2  
ATOMNAME UQ201    2  C3  
ATOMNAME UQ201    3  C4  
ATOMNAME UQ201    4  C5  
ATOMNAME UQ201    5  C6  
ATOMNAME UQ201    6  CM2 
ATOMNAME UQ201    7  CM3 
ATOMNAME UQ201    8  CM5 
ATOMNAME UQ201    9  C7  
ATOMNAME UQ201   10  C8  
ATOMNAME UQ201   11  C9  
ATOMNAME UQ201   12  C10 
ATOMNAME UQ201   13  C11 
ATOMNAME UQ201   14  O1  
ATOMNAME UQ201   15  O2  
ATOMNAME UQ201   16  O3  
ATOMNAME UQ201   17  O4  
ATOMNAME UQ201   18 1H2M 
ATOMNAME UQ201   19 2H2M 
ATOMNAME UQ201   20 3H2M 
ATOMNAME UQ201   21 1H3M 
ATOMNAME UQ201   22 2H3M 
ATOMNAME UQ201   23 3H3M 
ATOMNAME UQ201   24 1H5M 
ATOMNAME UQ201   25 2H5M 
ATOMNAME UQ201   26 3H5M 
ATOMNAME UQ201   27 1H7  
ATOMNAME UQ201   28 2H7  
ATOMNAME UQ201   29  H8  
ATOMNAME UQ201   30 1H10 
ATOMNAME UQ201   31 2H10 
ATOMNAME UQ201   32 3H10 
ATOMNAME UQ201   33 1H11 
ATOMNAME UQ201   34 2H11 
ATOMNAME UQ2-1    0  C1  
ATOMNAME UQ2-1    1  C2  
ATOMNAME UQ2-1    2  C3  
ATOMNAME UQ2-1    3  C4  
ATOMNAME UQ2-1    4  C5  
ATOMNAME UQ2-1    5  C6  
ATOMNAME UQ2-1    6  CM2 
ATOMNAME UQ2-1    7  CM3 
ATOMNAME UQ2-1    8  CM5 
ATOMNAME UQ2-1    9  C7  
ATOMNAME UQ2-1   10  C8  
ATOMNAME UQ2-1   11  C9  
ATOMNAME UQ2-1   12  C10 
ATOMNAME UQ2-1   13  C11 
ATOMNAME UQ2-1   14  O1  
ATOMNAME UQ2-1   15  O2  
ATOMNAME UQ2-1   16  O3  
ATOMNAME UQ2-1   17  O4  
ATOMNAME UQ2-1   18 1H2M 
ATOMNAME UQ2-1   19 2H2M 
ATOMNAME UQ2-1   20 3H2M 
ATOMNAME UQ2-1   21 1H3M 
ATOMNAME UQ2-1   22 2H3M 
ATOMNAME UQ2-1   23 3H3M 
ATOMNAME UQ2-1   24 1H5M 
ATOMNAME UQ2-1   25 2H5M 
ATOMNAME UQ2-1   26 3H5M 
ATOMNAME UQ2-1   27 1H7  
ATOMNAME UQ2-1   28 2H7  
ATOMNAME UQ2-1   29  H8  
ATOMNAME UQ2-1   30 1H10 
ATOMNAME UQ2-1   31 2H10 
ATOMNAME UQ2-1   32 3H10 
ATOMNAME UQ2-1   33 1H11 
ATOMNAME UQ2-1   34 2H11 



PROTON   UQ201      0
PROTON   UQ2-1      0


PKA      UQ201      0.0
PKA      UQ2-1      0.0


ELECTRON UQ201      0
ELECTRON UQ2-1      1


EM       UQ201      0.0
EM       UQ2-1      0.0


RXN      UQ201      -5.583
RXN      UQ2-1      -16.354


#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  UQ2BK  C12 sp3       0     C11 0     C13
CONNECT  UQ2BK  C13 sp2       0     C12 0     C14
CONNECT  UQ2BK  C14 sp2       0     C13 0     C16 0     C15
CONNECT  UQ2BK  C15 sp3       0     C14
CONNECT  UQ2BK  C16 sp3       0     C14
CONNECT  UQ201  C1  sp2       0     C2  0     C6  0     O1
CONNECT  UQ201  C2  sp2       0     C1  0     C3  0     O2
CONNECT  UQ201  C3  sp2       0     C2  0     C4  0     O3
CONNECT  UQ201  C4  sp2       0     C3  0     C5  0     O4
CONNECT  UQ201  C5  sp2       0     C4  0     C6  0     CM5
CONNECT  UQ201  C6  sp2       0     C1  0     C5  0     C7
CONNECT  UQ201  CM2 sp3       0     O2  0    1H2M 0    2H2M 0    3H2M
CONNECT  UQ201  CM3 sp3       0     O3  0    1H3M 0    2H3M 0    3H3M
CONNECT  UQ201  CM5 sp3       0     C5  0    1H5M 0    2H5M 0    3H5M
CONNECT  UQ201  C7  sp3       0     C6  0     C8  0    1H7  0    2H7
CONNECT  UQ201  C8  sp2       0     C7  0     C9  0     H8
CONNECT  UQ201  C9  sp2       0     C8  0     C11 0     C10
CONNECT  UQ201  C10 sp3       0     C9  0    1H10 0    2H10 0    3H10
CONNECT  UQ201  C11 sp3       0     C9  0     C12 0    1H11 0    2H11
CONNECT  UQ201  O1  s         0     C1
CONNECT  UQ201  O2  sp        0     C2  0     CM2
CONNECT  UQ201  O3  sp        0     C3  0     CM3
CONNECT  UQ201  O4  s         0     C4
CONNECT  UQ201 1H2M s         0     CM2
CONNECT  UQ201 2H2M s         0     CM2
CONNECT  UQ201 3H2M s         0     CM2
CONNECT  UQ201 1H3M s         0     CM3
CONNECT  UQ201 2H3M s         0     CM3
CONNECT  UQ201 3H3M s         0     CM3
CONNECT  UQ201 1H5M s         0     CM5
CONNECT  UQ201 2H5M s         0     CM5
CONNECT  UQ201 3H5M s         0     CM5
CONNECT  UQ201 1H7  s         0     C7
CONNECT  UQ201 2H7  s         0     C7
CONNECT  UQ201  H8  s         0     C8
CONNECT  UQ201 1H10 s         0     C10
CONNECT  UQ201 2H10 s         0     C10
CONNECT  UQ201 3H10 s         0     C10
CONNECT  UQ201 1H11 s         0     C11
CONNECT  UQ201 2H11 s         0     C11
CONNECT  UQ2-1  C1  sp2       0     C2  0     C6  0     O1
CONNECT  UQ2-1  C2  sp2       0     C1  0     C3  0     O2
CONNECT  UQ2-1  C3  sp2       0     C2  0     C4  0     O3
CONNECT  UQ2-1  C4  sp2       0     C3  0     C5  0     O4
CONNECT  UQ2-1  C5  sp2       0     C4  0     C6  0     CM5
CONNECT  UQ2-1  C6  sp2       0     C1  0     C5  0     C7
CONNECT  UQ2-1  CM2 sp3       0     O2  0    1H2M 0    2H2M 0    3H2M
CONNECT  UQ2-1  CM3 sp3       0     O3  0    1H3M 0    2H3M 0    3H3M
CONNECT  UQ2-1  CM5 sp3       0     C5  0    1H5M 0    2H5M 0    3H5M
CONNECT  UQ2-1  C7  sp3       0     C6  0     C8  0    1H7  0    2H7
CONNECT  UQ2-1  C8  sp2       0     C7  0     C9  0     H8
CONNECT  UQ2-1  C9  sp2       0     C8  0     C11 0     C10
CONNECT  UQ2-1  C10 sp3       0     C9  0    1H10 0    2H10 0    3H10
CONNECT  UQ2-1  C11 sp3       0     C9  0     C12 0    1H11 0    2H11
CONNECT  UQ2-1  O1  s         0     C1
CONNECT  UQ2-1  O2  sp        0     C2  0     CM2
CONNECT  UQ2-1  O3  sp        0     C3  0     CM3
CONNECT  UQ2-1  O4  s         0     C4
CONNECT  UQ2-1 1H2M s         0     CM2
CONNECT  UQ2-1 2H2M s         0     CM2
CONNECT  UQ2-1 3H2M s         0     CM2
CONNECT  UQ2-1 1H3M s         0     CM3
CONNECT  UQ2-1 2H3M s         0     CM3
CONNECT  UQ2-1 3H3M s         0     CM3
CONNECT  UQ2-1 1H5M s         0     CM5
CONNECT  UQ2-1 2H5M s         0     CM5
CONNECT  UQ2-1 3H5M s         0     CM5
CONNECT  UQ2-1 1H7  s         0     C7
CONNECT  UQ2-1 2H7  s         0     C7
CONNECT  UQ2-1  H8  s         0     C8
CONNECT  UQ2-1 1H10 s         0     C10
CONNECT  UQ2-1 2H10 s         0     C10
CONNECT  UQ2-1 3H10 s         0     C10
CONNECT  UQ2-1 1H11 s         0     C11
CONNECT  UQ2-1 2H11 s         0     C11




RADIUS   UQ2   C12  1.800000
RADIUS   UQ2   C13  1.800000
RADIUS   UQ2   C14  1.800000
RADIUS   UQ2   C15  1.800000
RADIUS   UQ2   C16  1.800000
RADIUS   UQ2   C1   1.800000
RADIUS   UQ2   C2   1.800000
RADIUS   UQ2   C3   1.800000
RADIUS   UQ2   C4   1.800000
RADIUS   UQ2   C5   1.800000
RADIUS   UQ2   C6   1.800000
RADIUS   UQ2   CM2  1.800000
RADIUS   UQ2   CM3  1.800000
RADIUS   UQ2   CM5  1.800000
RADIUS   UQ2   C7   1.800000
RADIUS   UQ2   C8   1.800000
RADIUS   UQ2   C9   1.800000
RADIUS   UQ2   C10  1.800000
RADIUS   UQ2   C11  1.800000
RADIUS   UQ2   O1   1.600000
RADIUS   UQ2   O2   1.600000
RADIUS   UQ2   O3   1.600000
RADIUS   UQ2   O4   1.600000
RADIUS   UQ2   1H2M 1.200000
RADIUS   UQ2   2H2M 1.200000
RADIUS   UQ2   3H2M 1.200000
RADIUS   UQ2   1H3M 1.200000
RADIUS   UQ2   2H3M 1.200000
RADIUS   UQ2   3H3M 1.200000
RADIUS   UQ2   1H5M 1.200000
RADIUS   UQ2   2H5M 1.200000
RADIUS   UQ2   3H5M 1.200000
RADIUS   UQ2   1H7  1.200000
RADIUS   UQ2   2H7  1.200000
RADIUS   UQ2   H8   1.200000
RADIUS   UQ2   1H10 1.200000
RADIUS   UQ2   2H10 1.200000
RADIUS   UQ2   3H10 1.200000
RADIUS   UQ2   1H11 1.200000
RADIUS   UQ2   2H11 1.200000

CHARGE   UQ2BK C12  0.000
CHARGE   UQ2BK C13  0.000
CHARGE   UQ2BK C14  0.000
CHARGE   UQ2BK C15  0.000
CHARGE   UQ2BK C16  0.000
CHARGE   UQ201 C1   0.836
CHARGE   UQ201 C2   -0.143
CHARGE   UQ201 C3   0.319
CHARGE   UQ201 C4   0.527
CHARGE   UQ201 C5   0.039
CHARGE   UQ201 C6   -0.663
CHARGE   UQ201 CM2  0.207
CHARGE   UQ201 CM3  0.499
CHARGE   UQ201 CM5  -0.029
CHARGE   UQ201 C7   0.829
CHARGE   UQ201 C8   -0.531
CHARGE   UQ201 C9   0.096
CHARGE   UQ201 C10  -0.038
CHARGE   UQ201 C11  -0.133
CHARGE   UQ201 O1   -0.573
CHARGE   UQ201 O2   -0.403
CHARGE   UQ201 O3   -0.507
CHARGE   UQ201 O4   -0.539
CHARGE   UQ201 1H2M 0.028
CHARGE   UQ201 2H2M 0.028
CHARGE   UQ201 3H2M 0.028
CHARGE   UQ201 1H3M -0.044
CHARGE   UQ201 2H3M -0.044
CHARGE   UQ201 3H3M -0.044
CHARGE   UQ201 1H5M 0.043
CHARGE   UQ201 2H5M 0.043
CHARGE   UQ201 3H5M 0.043
CHARGE   UQ201 1H7  0.018
CHARGE   UQ201 2H7  0.018
CHARGE   UQ201 H8   0.028
CHARGE   UQ201 1H10 0.036
CHARGE   UQ201 2H10 0.036
CHARGE   UQ201 3H10 0.036
CHARGE   UQ201 1H11 -0.023
CHARGE   UQ201 2H11 -0.023
CHARGE   UQ2-1 C1   0.634
CHARGE   UQ2-1 C2   -0.120
CHARGE   UQ2-1 C3   0.289
CHARGE   UQ2-1 C4   0.353
CHARGE   UQ2-1 C5   0.034
CHARGE   UQ2-1 C6   -0.736
CHARGE   UQ2-1 CM2  0.307
CHARGE   UQ2-1 CM3  0.571
CHARGE   UQ2-1 CM5  0.066
CHARGE   UQ2-1 C7   0.919
CHARGE   UQ2-1 C8   -0.427
CHARGE   UQ2-1 C9   -0.007
CHARGE   UQ2-1 C10  -0.012
CHARGE   UQ2-1 C11  -0.045
CHARGE   UQ2-1 O1   -0.755
CHARGE   UQ2-1 O2   -0.428
CHARGE   UQ2-1 O3   -0.520
CHARGE   UQ2-1 O4   -0.645
CHARGE   UQ2-1 1H2M -0.017
CHARGE   UQ2-1 2H2M -0.017
CHARGE   UQ2-1 3H2M -0.017
CHARGE   UQ2-1 1H3M -0.087
CHARGE   UQ2-1 2H3M -0.087
CHARGE   UQ2-1 3H3M -0.087
CHARGE   UQ2-1 1H5M -0.013
CHARGE   UQ2-1 2H5M -0.013
CHARGE   UQ2-1 3H5M -0.013
CHARGE   UQ2-1 1H7  -0.011
CHARGE   UQ2-1 2H7  -0.011
CHARGE   UQ2-1 H8   0.010
CHARGE   UQ2-1 1H10 0.009
CHARGE   UQ2-1 2H10 0.009
CHARGE   UQ2-1 3H10 0.009
CHARGE   UQ2-1 1H11 -0.071
CHARGE   UQ2-1 2H11 -0.071
